HMDB0070390 RDKit 3D TG(i-24:0/a-15:0/13:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 3.5417 2.1888 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 0.9216 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 0.8383 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 1.9215 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 1.8330 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 2.9503 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 2.8648 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 3.8089 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 5.2511 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 6.1169 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 7.5944 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 8.5016 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 8.2404 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 7.4822 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 8.8184 -0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 8.6797 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 7.1961 -0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1220 6.9054 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 5.5651 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 5.1255 -3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 6.0449 -4.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 3.7617 -3.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 2.8582 -3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 1.4577 -3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 1.3344 -5.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -0.0912 -5.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -1.1517 -4.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -2.5062 -5.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -3.6160 -4.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -4.9876 -4.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -4.9484 -4.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 -6.2354 -4.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -5.9467 -4.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -5.3601 -3.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 -5.0473 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -4.3955 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 -3.9744 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 -2.9770 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2326 -2.4914 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1810 -3.6165 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4598 -4.3957 -2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4337 -5.5140 -2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6702 -4.8179 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8008 -6.3467 -3.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 6.4290 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 5.7226 1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 5.7968 1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 4.8923 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 4.2865 3.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 3.4289 4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 2.8184 5.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 1.9500 5.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 1.3165 6.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 0.4269 7.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -0.8408 6.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 -0.7319 5.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -2.1190 5.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 -2.0603 4.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -1.2997 5.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -1.5692 3.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -1.5076 2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 2.5088 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 2.0715 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 3.0383 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 0.7932 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 0.0860 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -0.1775 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 0.9350 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 1.8008 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 2.8922 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 2.0592 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 0.8842 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 3.9066 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 2.7136 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 3.0102 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 1.7859 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 3.7225 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 3.3827 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 5.6597 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 5.4575 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 6.0775 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 5.8509 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 7.8561 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 7.6525 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 8.4126 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 9.5454 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 9.2714 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 9.0018 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 7.1269 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 7.3268 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 7.4982 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 3.2175 -4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 3.8137 -4.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 3.1892 -3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 2.9026 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 0.7697 -3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 1.1042 -3.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 1.9802 -5.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 1.5324 -5.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.2894 -5.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -0.2334 -6.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -1.1370 -3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -1.1549 -5.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -2.6183 -6.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -2.5113 -5.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -3.5357 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -3.6783 -4.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -5.7224 -4.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -5.2090 -5.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -4.6839 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -4.2113 -5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -6.5892 -5.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -7.0491 -4.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -5.2503 -5.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 -6.8640 -4.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -4.3386 -3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -5.9664 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -6.0037 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -4.3714 -3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 -3.4682 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -5.0034 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -3.4784 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -4.8669 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -2.1376 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 -3.5038 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 -1.8014 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0444 -1.9244 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -3.2075 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7759 -4.2486 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 -4.8272 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9957 -3.7776 -3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 -6.0727 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5257 -5.5226 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4913 -4.6551 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8353 -3.8800 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5789 -5.8389 -4.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9093 -6.5375 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3219 -7.3544 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 4.1597 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 5.6040 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 3.7169 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 5.0846 4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.6803 3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 4.1137 4.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 3.6430 6.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 2.2218 6.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 2.7476 4.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 1.3252 4.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 2.1068 6.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 0.7086 5.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 0.9895 7.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.1141 7.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -1.5438 6.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -1.4664 7.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -0.2238 6.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -0.2320 5.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -2.6650 5.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 -2.6093 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -3.1236 4.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -0.3736 4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -1.9288 5.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -0.9864 6.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -2.2608 2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -0.5762 3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 -1.8564 3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -0.4940 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 -2.1554 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 17 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 16 87 1 0 16 88 1 0 17 89 1 1 18 90 1 0 18 91 1 0 22 92 1 0 22 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 43133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END